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MMsINC code: MMs03181118

Type: Neutral
Formula: C₁₀H₁₁N₄O₄S-

SMILES:

S1C(CO)C(O)C([O-])C1n1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C10H11N4O4S/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-16H,1H2,(H,11,12,18)/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9188 kcal/mol

Physical Properties
Molecular Weight: 283.288 g/mol	logS: -1.53549	SlogP: -0.6611	Reactive groups: 0

Topological Properties
Globularity: 0.0906087	Sterimol/B1: 2.54787	Sterimol/B2: 3.47277	Sterimol/B3: 3.76113
Sterimol/B4: 6.49119	Sterimol/L: 13.9995

Surface and Volume Properties
Accessible surface: 436.388	Positive charged surface: 261.945	Negative charged surface: 174.443	Volume: 225.625
Hydrophobic surface: 188.139	Hydrophilic surface: 248.249

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.